CID 4541704

1-ethyl-2-isocyanobenzene

Structural Information

Molecular Formula
C9H9N
SMILES
CCC1=CC=CC=C1[N+]#[C-]
InChI
InChI=1S/C9H9N/c1-3-8-6-4-5-7-9(8)10-2/h4-7H,3H2,1H3
InChIKey
URRLGKSRAQOOIV-UHFFFAOYSA-N
Compound name
1-ethyl-2-isocyanobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

131.0735 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.08078 131.9
[M+Na]+ 154.06272 142.0
[M-H]- 130.06622 134.2
[M+NH4]+ 149.10732 151.1
[M+K]+ 170.03666 134.0
[M+H-H2O]+ 114.07076 124.9
[M+HCOO]- 176.07170 151.9
[M+CH3COO]- 190.08735 178.4
[M+Na-2H]- 152.04817 139.4
[M]+ 131.07295 124.0
[M]- 131.07405 124.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe